tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate

C18H21ClF3NO4 — CID 139573486

IUPACtert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cc(Cl)cc(OC(F)(F)F)c2)CCCCC1=O
InChIInChI=1S/C18H21ClF3NO4/c1-16(2,3)27-15(25)23-17(7-5-4-6-14(17)24)11-8-12(19)10-13(9-11)26-18(20,21)22/h8-10H,4-7H2,1-3H3,(H,23,25)
InChIKeyUQPFQRASGLCOOR-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate

tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate (PubChem CID 139573486) has the molecular formula C18H21ClF3NO4 and a molecular weight of 407.82 g/mol. Its IUPAC name is tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate
PubChem CID139573486
Molecular FormulaC18H21ClF3NO4
Molecular Weight407.82 g/mol
Exact Mass407.11
IUPAC Nametert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cc(Cl)cc(OC(F)(F)F)c2)CCCCC1=O
InChIInChI=1S/C18H21ClF3NO4/c1-16(2,3)27-15(25)23-17(7-5-4-6-14(17)24)11-8-12(19)10-13(9-11)26-18(20,21)22/h8-10H,4-7H2,1-3H3,(H,23,25)
InChIKeyUQPFQRASGLCOOR-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate
CID 139573428
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
CID 169100257
tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11210057
2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
CID 139559138
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
CID 158308361
tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
1-[3-chloro-5-(trifluoromethoxy)phenyl]-3-(2,6-dichloro-4-pyridinyl)urea
CID 175721929
tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573283
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate (CID 139573486) is tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2cc(Cl)cc(OC(F)(F)F)c2)CCCCC1=O.
What is the InChIKey of tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate?
The InChIKey is UQPFQRASGLCOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3NO4/c1-16(2,3)27-15(25)23-17(7-5-4-6-14(17)24)11-8-12(19)10-13(9-11)26-18(20,21)22/h8-10H,4-7H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate?
tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate has a molecular weight of 407.82 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate is sourced from PubChem (CID 139573486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).